N-{4-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide

• ChemBase编号: 517602
• 分子式: C29H36N6O
• 平均质量: 484.63574
• 单一同位素质量: 484.2950598
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(CC2)NCCN2CC(c3c(C)cccc3)CC2)cc1
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C29H36N6O/c1-22-4-2-3-5-27(22)23-10-16-34(21-23)19-15-31-24-11-17-35(18-12-24)26-8-6-25(7-9-26)33-29(36)28-20-30-13-14-32-28/h2-9,13-14,20,23-24,31H,10-12,15-19,21H2,1H3,(H,33,36)
• InChIKey: NBGZMUVGLGNZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{4-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• 别名: N-{4-[4-({2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}amino)-1-piperidinyl]phenyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.159925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.384733
• LogD (pH = 7.4): 0.5613409
• Log P: 3.2040784
• 摩尔折射率: 146.6586 cm^3
• 极化性: 55.43854 Å^3
• 极化表面积: 73.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.23
• 极化表面积: 73.39 Å^2